terbinafine_CONF220_water

Title:	terbinafine_CONF220_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433391
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF220_water
N	-1.598011	-1.126448	0.117639
C	-2.811295	-0.316225	0.150618
C	-2.634996	0.965949	0.924804
C	-2.672641	2.253815	0.312636
C	-2.485643	3.410239	1.124213
C	5.148259	-3.454334	-0.624702
C	-0.513883	-0.441572	-0.573390
C	-2.416436	0.879551	2.278569
C	-2.884144	2.451182	-1.076072
C	-1.884804	-2.396559	-0.520516
C	-2.252667	3.264497	2.509469
C	-2.220043	2.021030	3.075114
C	-2.530876	4.695756	0.533201
C	5.875398	-3.733215	-1.943553
C	4.865980	-4.773680	0.103164
C	6.012051	-2.551293	0.262610
C	0.788723	-1.134218	-0.355419
C	-2.919922	3.706755	-1.618527
C	-2.746162	4.845697	-0.807611
C	3.879640	-2.774211	-0.900598
C	1.590365	-1.555960	-1.337255
C	2.833584	-2.205558	-1.102318
H	-3.583626	-0.910164	0.644926
H	-3.190680	-0.126477	-0.861552
H	-0.710779	-0.327277	-1.651487
H	-0.427093	0.568219	-0.161994
H	-2.398019	-0.094422	2.751658
H	-3.023040	1.601403	-1.729125
H	-2.208000	-2.291027	-1.566958
H	-2.675444	-2.916589	0.021158
H	-1.005412	-3.040019	-0.510029
H	-2.103815	4.151415	3.113226
H	-2.045064	1.906617	4.136879
H	-2.392413	5.562891	1.167679
H	5.285391	-4.380248	-2.593595
H	6.825774	-4.231590	-1.745073
H	6.085895	-2.809644	-2.483870
H	5.804916	-5.283046	0.327317
H	4.342368	-4.602610	1.044355
H	4.257648	-5.441866	-0.507351
H	6.961927	-3.042483	0.481042
H	6.228108	-1.602174	-0.229136
H	5.516679	-2.337539	1.210438
H	1.088953	-1.283559	0.677146
H	-3.084282	3.826825	-2.681336
H	-2.782785	5.832784	-1.249338
H	1.292512	-1.421961	-2.373566

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C7	1.456678
N1	C2	1.459317
N1	C10	1.450060
C2	C3	1.508117
C2	H23	1.092520
C2	H24	1.097463
C3	C8	1.374013
C3	C4	1.426452
C4	C5	1.425111
C4	C9	1.418519
C5	C13	1.415590
C5	C11	1.412251
C6	C20	1.465633
C6	C14	1.531625
C6	C15	1.533018
C6	C16	1.532626
C7	C17	1.491326
C7	H25	1.101873
C7	H26	1.093827
C8	C12	1.405713
C8	H27	1.082948
C9	C18	1.368211
C9	H28	1.080692
C10	H30	1.090391
C10	H29	1.100288
C10	H31	1.089716
C11	C12	1.366466
C11	H32	1.083191
C12	H33	1.082152
C13	H34	1.083355
C13	C19	1.366238
C14	H37	1.090520
C14	H36	1.091323
C14	H35	1.090557
C15	H38	1.091466
C15	H39	1.090539
C15	H40	1.090536
C16	H43	1.090625
C16	H42	1.090560
C16	H41	1.091442
C17	H44	1.085648
C17	C21	1.335851
C18	H45	1.082125
C18	C19	1.408888
C19	H46	1.082037
C20	C22	1.207597
C21	H47	1.086560
C21	C22	1.422240

Solvation input


CPCM Dielectric	-0.02174602Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.03056758	Eh
Nuclear Repulsion	1595.64591891	Eh
Electronic Energy	-2465.67648649	Eh
One Electron Energy	-4343.83613587	Eh
Two Electron Energy	1878.15964938	Eh
Potential Energy	-1735.90156072	Eh
Kinetic Energy	865.87099314	Eh
Virial Ratio	2.00480392
Dispersion correction	-0.019341209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.67914	-20.79773	-0.11858
y	-21.23739	21.16685	-0.07053
z	-4.61954	4.34789	-0.27165
μ [Debye]			0.77443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03056758	Eh
Final Single Point Energy	-870.04990879
CPCM Dielectric	-0.02174602	Eh
Nuclear Repulsion	1595.64591891	Eh
Dispersion correction	-0.019341209	Eh

Report data

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